2-(4-bromo-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetic acid

C17H24BrNO4 — CID 103714189

IUPAC2-(4-bromo-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetic acid
SMILESCc1cc(C(C(=O)O)N(C(=O)OC(C)(C)C)C(C)C)ccc1Br
InChIInChI=1S/C17H24BrNO4/c1-10(2)19(16(22)23-17(4,5)6)14(15(20)21)12-7-8-13(18)11(3)9-12/h7-10,14H,1-6H3,(H,20,21)
InChIKeyWENKHFIEGBTOQJ-UHFFFAOYSA-N
MW386.29 g/mol
LogP4.53
Rot. Bonds4

About 2-(4-bromo-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetic acid

2-(4-bromo-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetic acid (PubChem CID 103714189) has the molecular formula C17H24BrNO4 and a molecular weight of 386.29 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetic acid
PubChem CID103714189
Molecular FormulaC17H24BrNO4
Molecular Weight386.29 g/mol
Exact Mass385.09
IUPAC Name2-(4-bromo-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetic acid
SMILESCc1cc(C(C(=O)O)N(C(=O)OC(C)(C)C)C(C)C)ccc1Br
InChIInChI=1S/C17H24BrNO4/c1-10(2)19(16(22)23-17(4,5)6)14(15(20)21)12-7-8-13(18)11(3)9-12/h7-10,14H,1-6H3,(H,20,21)
InChIKeyWENKHFIEGBTOQJ-UHFFFAOYSA-N
XLogP4.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-methoxy-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetic acid
CID 104985044
2-(3-bromo-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid
CID 105401996
2-(3-bromophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 59825102
2-(4-bromo-3-methylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103714181
2-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetic acid
CID 66116486
(2S)-2-amino-2-(4-bromo-3-methylphenyl)acetic acid
CID 95731754
2-(4-bromo-3-methylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 103714182
tert-butyl N-[(4-bromo-3-methylphenyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 70935034
2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylacetic acid
CID 172791429
2-[acetyl(propan-2-yl)amino]-2-(4-tert-butylphenyl)acetic acid
CID 63703523
2-(2-bromo-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid
CID 103847225
tert-butyl N-[1-[[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046090

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-(4-bromo-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetic acid (CID 103714189) is 2-(4-bromo-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-(4-bromo-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-(4-bromo-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetic acid is Cc1cc(C(C(=O)O)N(C(=O)OC(C)(C)C)C(C)C)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetic acid?
The InChIKey is WENKHFIEGBTOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO4/c1-10(2)19(16(22)23-17(4,5)6)14(15(20)21)12-7-8-13(18)11(3)9-12/h7-10,14H,1-6H3,(H,20,21).
What are the key properties of 2-(4-bromo-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetic acid?
2-(4-bromo-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetic acid has a molecular weight of 386.29 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 103714189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).